(E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide

C21H27NO3 — CID 78798816

IUPAC(E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC2C3CC4CC(C3)CC2C4)c(OC)c1
InChIInChI=1S/C21H27NO3/c1-24-18-5-3-15(19(12-18)25-2)4-6-20(23)22-21-16-8-13-7-14(10-16)11-17(21)9-13/h3-6,12-14,16-17,21H,7-11H2,1-2H3,(H,22,23)/b6-4+
InChIKeyCRFRGFQKUMFXLD-GQCTYLIASA-N
MW341.45 g/mol
LogP3.66
Rot. Bonds5

About (E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide

(E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 78798816) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID78798816
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC2C3CC4CC(C3)CC2C4)c(OC)c1
InChIInChI=1S/C21H27NO3/c1-24-18-5-3-15(19(12-18)25-2)4-6-20(23)22-21-16-8-13-7-14(10-16)11-17(21)9-13/h3-6,12-14,16-17,21H,7-11H2,1-2H3,(H,22,23)/b6-4+
InChIKeyCRFRGFQKUMFXLD-GQCTYLIASA-N
XLogP3.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 82043566
(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92920815
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207
N-butan-2-yl-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3598582
(E)-N-(1-benzylpiperidin-4-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26691379
1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 175699870
(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732877
(E)-3-(2,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213043
(E)-1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 10614151
(E)-N-(2,3-dihydro-1H-inden-5-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 7749728

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 78798816) is (E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC2C3CC4CC(C3)CC2C4)c(OC)c1.
What is the InChIKey of (E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is CRFRGFQKUMFXLD-GQCTYLIASA-N. The full InChI is InChI=1S/C21H27NO3/c1-24-18-5-3-15(19(12-18)25-2)4-6-20(23)22-21-16-8-13-7-14(10-16)11-17(21)9-13/h3-6,12-14,16-17,21H,7-11H2,1-2H3,(H,22,23)/b6-4+.
What are the key properties of (E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 341.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-adamantyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 78798816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).